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IFLAB-ZINC01774683

 MMsINC code: MMs01985632
Type: Neutral
Formula: C23H31N4+
SMILES:   [NH+](CCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C(C)(C)C)(C)C
InChI:   InChI=1/C23H30N4/c1-23(2,3)18-13-11-17(12-14-18)21-25-20-10-7-6-9-19(20)22(26-21)24-15-8-16-27(4)5/h6-7,9-14H,8,15-16H2,1-5H3,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.529 g/mol  logS: -7.02265  SlogP: 3.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031478  Sterimol/B1: 2.42101  Sterimol/B2: 4.70705  Sterimol/B3: 4.88954
  Sterimol/B4: 10.0454  Sterimol/L: 17.9914 
 
 Surface and Volume Properties
  Accessible surface: 703.531  Positive charged surface: 514.482  Negative charged surface: 178.168  Volume: 396.75
  Hydrophobic surface: 558.648  Hydrophilic surface: 144.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01985633
IFLAB-ZINC01774683